N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide

C20H17BrN4O2S2 — CID 55883931

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C20H17BrN4O2S2/c21-14-7-4-8-15(11-14)25-10-9-16(18(25)27)17(26)22-19-23-24-20(29-19)28-12-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,22,23,26)
InChIKeyMPIQXXSNAUVWLS-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.58
Rot. Bonds6

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 55883931) has the molecular formula C20H17BrN4O2S2 and a molecular weight of 489.42 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID55883931
Molecular FormulaC20H17BrN4O2S2
Molecular Weight489.42 g/mol
Exact Mass488.00
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C20H17BrN4O2S2/c21-14-7-4-8-15(11-14)25-10-9-16(18(25)27)17(26)22-19-23-24-20(29-19)28-12-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,22,23,26)
InChIKeyMPIQXXSNAUVWLS-UHFFFAOYSA-N
XLogP4.58
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100685419
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
1-(3-bromophenyl)-N-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 55826690
1-(3-bromophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 55833403
(3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide
CID 99812133
(3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide
CID 97082940
(3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide
CID 100647443
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 119677563
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 1315525
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 24591063

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide (CID 55883931) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide is O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(c2cccc(Br)c2)C1=O.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is MPIQXXSNAUVWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2S2/c21-14-7-4-8-15(11-14)25-10-9-16(18(25)27)17(26)22-19-23-24-20(29-19)28-12-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,22,23,26).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 489.42 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55883931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).